5-(azetidin-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole

• ChemBase ID: 115867
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: n1c(noc1C1CNC1)c1cc2c(OCC2)cc1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C13H13N3O2/c1-2-11-8(3-4-17-11)5-9(1)12-15-13(18-16-12)10-6-14-7-10/h1-2,5,10,14H,3-4,6-7H2
• InChIKey: KFYNRJMEQWRIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD16652992
• PubChem SID: 162100735
• PubChem CID: 49657877

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5154041
• LogD (pH = 7.4): -0.05832387
• Log P: 1.6604128
• Molar Refractivity: 77.2203 cm^3
• Polarizability: 25.512028 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.045

Product Information

• Purity: 95+%
• Salt Data: HCl